REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k33_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAEFASLF DTLDSTNKEL VNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.303 176.300 0.004 0.000 0.000 1 M CA 0.000 55.303 55.300 0.006 0.000 0.000 1 M CB 0.000 32.605 32.600 0.008 0.000 0.000 2 Q N 2.270 122.072 119.800 0.004 0.000 2.283 2 Q HA 0.319 4.660 4.340 0.001 0.000 0.301 2 Q C -0.429 175.572 176.000 0.002 0.000 1.063 2 Q CA 1.140 56.945 55.803 0.002 0.000 0.952 2 Q CB 0.550 nan 28.738 nan 0.000 1.166 2 Q HN 0.674 nan 8.270 nan 0.000 0.381 3 S N 0.758 116.459 115.700 0.001 0.000 2.532 3 S HA 0.655 5.125 4.470 0.001 0.000 0.318 3 S C -0.313 174.286 174.600 -0.001 0.000 1.083 3 S CA 0.273 58.474 58.200 0.001 0.000 1.131 3 S CB -0.492 62.709 63.200 0.001 0.000 0.973 3 S HN 1.391 nan 8.310 nan 0.000 0.468 4 I N 4.257 124.826 120.570 -0.001 0.000 2.577 4 I HA 0.654 4.825 4.170 0.001 0.000 0.305 4 I C 0.499 176.614 176.117 -0.003 0.000 0.986 4 I CA -1.358 59.941 61.300 -0.002 0.000 1.189 4 I CB 0.809 nan 38.000 nan 0.000 1.355 4 I HN 0.863 nan 8.210 nan 0.000 0.476 5 N N 3.135 121.833 118.700 -0.003 0.000 2.235 5 N HA 0.286 5.027 4.740 0.001 0.000 0.231 5 N C 1.011 176.518 175.510 -0.004 0.000 1.330 5 N CA 0.884 53.932 53.050 -0.003 0.000 0.898 5 N CB -0.147 38.338 38.487 -0.003 0.000 1.151 5 N HN 1.407 nan 8.380 nan 0.000 0.472 6 F N -0.467 119.480 119.950 -0.005 0.000 2.128 6 F HA 0.018 4.546 4.527 0.001 0.000 0.295 6 F C 2.713 178.510 175.800 -0.006 0.000 1.100 6 F CA 1.748 59.745 58.000 -0.006 0.000 1.260 6 F CB -1.097 37.900 39.000 -0.005 0.000 1.009 6 F HN 0.521 nan 8.300 nan 0.000 0.476 7 R N 0.155 120.652 120.500 -0.005 0.000 2.082 7 R HA -0.135 4.206 4.340 0.001 0.000 0.234 7 R C 2.218 178.516 176.300 -0.005 0.000 1.136 7 R CA 2.089 58.187 56.100 -0.004 0.000 0.935 7 R CB -1.378 28.920 30.300 -0.004 0.000 0.842 7 R HN 0.536 nan 8.270 nan 0.000 0.430 8 T N 1.025 115.577 114.554 -0.004 0.000 2.653 8 T HA -0.261 4.090 4.350 0.001 0.000 0.268 8 T C 1.941 176.638 174.700 -0.005 0.000 1.035 8 T CA 1.697 63.794 62.100 -0.004 0.000 1.154 8 T CB -0.486 68.380 68.868 -0.003 0.000 0.862 8 T HN 0.469 nan 8.240 nan 0.000 0.441 9 A N 1.634 124.451 122.820 -0.006 0.000 1.859 9 A HA -0.117 4.204 4.320 0.001 0.000 0.217 9 A C 2.650 180.229 177.584 -0.008 0.000 1.198 9 A CA 2.844 54.877 52.037 -0.008 0.000 0.629 9 A CB -1.283 17.712 19.000 -0.009 0.000 0.830 9 A HN 0.554 nan 8.150 nan 0.000 0.446 10 R N -0.891 119.604 120.500 -0.008 0.000 2.148 10 R HA 0.072 4.413 4.340 0.001 0.000 0.227 10 R C 2.413 178.709 176.300 -0.007 0.000 1.103 10 R CA 1.990 58.085 56.100 -0.008 0.000 0.983 10 R CB -1.869 28.427 30.300 -0.008 0.000 0.874 10 R HN 0.759 nan 8.270 nan 0.000 0.451 11 G N 0.029 108.825 108.800 -0.006 0.000 2.453 11 G HA2 -0.063 3.897 3.960 0.001 0.000 0.215 11 G HA3 -0.063 3.897 3.960 0.001 0.000 0.215 11 G C 0.630 175.527 174.900 -0.005 0.000 1.147 11 G CA 0.260 45.357 45.100 -0.005 0.000 0.802 11 G HN 0.572 nan 8.290 nan 0.000 0.535 12 N N 0.851 119.548 118.700 -0.005 0.000 2.813 12 N HA 0.153 4.893 4.740 0.001 0.000 0.282 12 N C 0.487 175.993 175.510 -0.006 0.000 1.748 12 N CA -0.172 52.875 53.050 -0.005 0.000 0.860 12 N CB 1.598 40.083 38.487 -0.004 0.000 1.204 12 N HN 0.079 nan 8.380 nan 0.000 0.490 13 L N 0.343 121.561 121.223 -0.007 0.000 2.084 13 L HA 0.054 4.395 4.340 0.001 0.000 0.202 13 L C 2.495 179.360 176.870 -0.008 0.000 1.074 13 L CA 1.812 56.647 54.840 -0.008 0.000 0.757 13 L CB -0.732 41.321 42.059 -0.010 0.000 0.918 13 L HN 0.511 nan 8.230 nan 0.000 0.444 14 S N -0.704 114.992 115.700 -0.007 0.000 2.383 14 S HA -0.231 4.240 4.470 0.001 0.000 0.229 14 S C 2.215 176.813 174.600 -0.004 0.000 1.030 14 S CA 2.268 60.464 58.200 -0.006 0.000 1.002 14 S CB -0.426 62.771 63.200 -0.005 0.000 0.829 14 S HN 0.865 nan 8.310 nan 0.000 0.467 15 E N 0.332 120.530 120.200 -0.004 0.000 2.072 15 E HA -0.044 4.307 4.350 0.001 0.000 0.191 15 E C 2.142 178.740 176.600 -0.003 0.000 0.985 15 E CA 1.455 57.853 56.400 -0.003 0.000 0.801 15 E CB -1.252 28.446 29.700 -0.003 0.000 0.750 15 E HN 0.496 nan 8.360 nan 0.000 0.452 16 V N 0.948 120.859 119.914 -0.004 0.000 2.261 16 V HA -0.237 3.884 4.120 0.001 0.000 0.246 16 V C 2.767 178.858 176.094 -0.005 0.000 1.047 16 V CA 1.882 64.179 62.300 -0.005 0.000 1.015 16 V CB -0.484 31.335 31.823 -0.007 0.000 0.642 16 V HN 0.573 nan 8.190 nan 0.000 0.446 17 L N 0.564 121.783 121.223 -0.006 0.000 2.353 17 L HA -0.165 4.176 4.340 0.001 0.000 0.220 17 L C 2.655 179.524 176.870 -0.002 0.000 1.133 17 L CA 1.493 56.330 54.840 -0.006 0.000 0.798 17 L CB -1.328 40.726 42.059 -0.008 0.000 0.922 17 L HN 0.638 nan 8.230 nan 0.000 0.445 18 N N 0.233 118.932 118.700 -0.002 0.000 2.173 18 N HA -0.160 4.581 4.740 0.001 0.000 0.184 18 N C 1.669 177.180 175.510 0.001 0.000 1.025 18 N CA 1.410 54.460 53.050 -0.000 0.000 0.852 18 N CB -0.563 37.924 38.487 -0.000 0.000 0.998 18 N HN 0.386 nan 8.380 nan 0.000 0.427 19 N N 0.542 119.242 118.700 0.001 0.000 2.084 19 N HA -0.092 4.649 4.740 0.001 0.000 0.190 19 N C 2.022 177.534 175.510 0.004 0.000 1.030 19 N CA 1.376 54.427 53.050 0.002 0.000 0.849 19 N CB -0.707 37.781 38.487 0.001 0.000 1.012 19 N HN 0.310 nan 8.380 nan 0.000 0.423 20 V N 1.876 121.792 119.914 0.003 0.000 2.231 20 V HA -0.264 3.857 4.120 0.001 0.000 0.248 20 V C 2.467 178.567 176.094 0.009 0.000 1.054 20 V CA 1.998 64.302 62.300 0.006 0.000 1.015 20 V CB -0.529 31.296 31.823 0.003 0.000 0.638 20 V HN 0.299 nan 8.190 nan 0.000 0.444 21 E N 0.293 120.497 120.200 0.007 0.000 2.209 21 E HA -0.161 4.190 4.350 0.001 0.000 0.196 21 E C 1.815 178.420 176.600 0.009 0.000 0.993 21 E CA 1.211 57.617 56.400 0.009 0.000 0.819 21 E CB -0.410 29.295 29.700 0.007 0.000 0.745 21 E HN 0.596 nan 8.360 nan 0.000 0.477 22 A N -0.678 122.147 122.820 0.007 0.000 2.264 22 A HA 0.249 4.569 4.320 0.001 0.000 0.207 22 A C 1.791 179.380 177.584 0.008 0.000 1.196 22 A CA 1.080 53.121 52.037 0.007 0.000 0.778 22 A CB -0.871 18.132 19.000 0.005 0.000 0.779 22 A HN 0.503 nan 8.150 nan 0.000 0.483 23 G N -0.412 108.395 108.800 0.011 0.000 2.213 23 G HA2 -0.271 3.690 3.960 0.001 0.000 0.236 23 G HA3 -0.271 3.690 3.960 0.001 0.000 0.236 23 G C 0.091 174.999 174.900 0.013 0.000 0.991 23 G CA 0.266 45.373 45.100 0.013 0.000 0.629 23 G HN 1.088 nan 8.290 nan 0.000 0.517 24 E N 1.036 121.243 120.200 0.011 0.000 2.152 24 E HA 0.596 4.947 4.350 0.001 0.000 0.285 24 E C 0.096 176.704 176.600 0.013 0.000 1.043 24 E CA 0.266 56.672 56.400 0.010 0.000 0.839 24 E CB 0.657 30.361 29.700 0.007 0.000 1.069 24 E HN 0.665 nan 8.360 nan 0.000 0.399 25 E N 3.043 123.253 120.200 0.016 0.000 2.289 25 E HA 0.489 4.840 4.350 0.001 0.000 0.278 25 E C -0.400 176.208 176.600 0.013 0.000 1.032 25 E CA 0.049 56.460 56.400 0.019 0.000 0.854 25 E CB 1.255 nan 29.700 nan 0.000 1.046 25 E HN 0.828 nan 8.360 nan 0.000 0.409 26 V N 1.716 121.635 119.914 0.009 0.000 2.444 26 V HA 0.621 4.741 4.120 0.001 0.000 0.294 26 V C 0.113 176.209 176.094 0.003 0.000 1.022 26 V CA -0.889 61.414 62.300 0.004 0.000 0.850 26 V CB 1.575 33.398 31.823 0.000 0.000 0.992 26 V HN 0.834 nan 8.190 nan 0.000 0.426 27 E N 3.887 124.089 120.200 0.004 0.000 2.289 27 E HA 0.703 5.053 4.350 0.001 0.000 0.278 27 E C -0.570 176.030 176.600 -0.002 0.000 1.032 27 E CA 0.003 56.404 56.400 0.002 0.000 0.854 27 E CB 1.500 31.202 29.700 0.004 0.000 1.046 27 E HN 1.155 nan 8.360 nan 0.000 0.409 28 I N 2.441 123.009 120.570 -0.004 0.000 2.404 28 I HA 0.404 4.575 4.170 0.001 0.000 0.293 28 I C 0.382 176.496 176.117 -0.005 0.000 0.992 28 I CA -0.541 60.755 61.300 -0.006 0.000 1.149 28 I CB 1.408 39.402 38.000 -0.010 0.000 1.315 28 I HN 0.684 nan 8.210 nan 0.000 0.446 29 T N 2.053 116.605 114.554 -0.004 0.000 2.895 29 T HA 0.947 5.298 4.350 0.001 0.000 0.283 29 T C -0.163 174.535 174.700 -0.004 0.000 1.014 29 T CA -0.011 62.087 62.100 -0.003 0.000 1.037 29 T CB 1.245 70.111 68.868 -0.002 0.000 1.006 29 T HN 1.941 nan 8.240 nan 0.000 0.468 30 R N 0.014 120.512 120.500 -0.003 0.000 2.621 30 R HA 0.889 5.230 4.340 0.001 0.000 0.292 30 R C 0.129 176.428 176.300 -0.003 0.000 0.969 30 R CA -0.531 55.567 56.100 -0.004 0.000 0.887 30 R CB -0.035 nan 30.300 nan 0.000 1.180 30 R HN 1.278 nan 8.270 nan 0.000 0.450 31 R N 0.307 120.805 120.500 -0.002 0.000 2.421 31 R HA 0.489 4.830 4.340 0.001 0.000 0.305 31 R C 1.497 177.796 176.300 -0.002 0.000 1.039 31 R CA 0.634 56.733 56.100 -0.002 0.000 1.003 31 R CB -0.638 nan 30.300 nan 0.000 0.959 31 R HN 2.634 nan 8.270 nan 0.000 0.427 32 G N 0.951 109.750 108.800 -0.001 0.000 2.160 32 G HA2 -0.221 3.740 3.960 0.001 0.000 0.251 32 G HA3 -0.221 3.740 3.960 0.001 0.000 0.251 32 G C 0.038 174.937 174.900 -0.001 0.000 1.008 32 G CA 0.678 45.777 45.100 -0.001 0.000 0.724 32 G HN 0.853 nan 8.290 nan 0.000 0.514 33 R N 0.161 120.661 120.500 -0.001 0.000 2.686 33 R HA 0.541 4.881 4.340 0.001 0.000 0.286 33 R C -0.001 176.298 176.300 -0.001 0.000 0.969 33 R CA -0.988 55.111 56.100 -0.001 0.000 0.898 33 R CB 0.865 31.164 30.300 -0.003 0.000 1.183 33 R HN 0.227 nan 8.270 nan 0.000 0.456 34 E N 3.975 124.175 120.200 -0.000 0.000 2.413 34 E HA 0.070 4.421 4.350 0.001 0.000 0.263 34 E C -1.780 174.820 176.600 0.000 0.000 1.015 34 E CA -0.995 55.406 56.400 0.001 0.000 0.916 34 E CB 0.275 29.976 29.700 0.002 0.000 0.947 34 E HN 0.385 nan 8.360 nan 0.000 0.440 35 P HA 0.288 nan 4.420 nan 0.000 0.274 35 P C -1.086 176.215 177.300 0.001 0.000 1.246 35 P CA -0.382 62.718 63.100 0.001 0.000 0.795 35 P CB 1.070 32.771 31.700 0.002 0.000 1.006 36 A N 0.431 123.250 122.820 -0.002 0.000 2.437 36 A HA 0.819 5.140 4.320 0.001 0.000 0.288 36 A C -0.945 176.638 177.584 -0.002 0.000 1.201 36 A CA -0.605 51.429 52.037 -0.005 0.000 0.795 36 A CB 1.394 20.384 19.000 -0.016 0.000 1.359 36 A HN 0.352 nan 8.150 nan 0.000 0.435 37 V N -2.008 117.903 119.914 -0.005 0.000 3.232 37 V HA 0.827 4.948 4.120 0.001 0.000 0.303 37 V C -0.680 175.405 176.094 -0.014 0.000 1.311 37 V CA 0.203 62.503 62.300 0.001 0.000 1.061 37 V CB 1.582 33.419 31.823 0.022 0.000 1.085 37 V HN 1.962 nan 8.190 nan 0.000 0.447 38 I N 1.087 121.653 120.570 -0.006 0.000 2.710 38 I HA 0.951 5.121 4.170 0.001 0.000 0.290 38 I C -1.389 174.729 176.117 0.002 0.000 1.318 38 I CA -0.533 60.754 61.300 -0.021 0.000 1.045 38 I CB 1.496 nan 38.000 nan 0.000 1.307 38 I HN 0.794 nan 8.210 nan 0.000 0.424 39 V N 3.020 122.943 119.914 0.015 0.000 3.226 39 V HA 0.761 4.882 4.120 0.001 0.000 0.304 39 V C 0.645 176.765 176.094 0.042 0.000 1.336 39 V CA -0.198 62.122 62.300 0.033 0.000 1.066 39 V CB 2.379 34.233 31.823 0.053 0.000 1.087 39 V HN 1.470 nan 8.190 nan 0.000 0.451 40 S N 1.819 117.546 115.700 0.045 0.000 2.573 40 S HA 0.012 4.483 4.470 0.001 0.000 0.297 40 S C 1.152 175.806 174.600 0.090 0.000 1.280 40 S CA 0.412 58.641 58.200 0.048 0.000 1.061 40 S CB 0.415 63.640 63.200 0.041 0.000 0.812 40 S HN 0.719 nan 8.310 nan 0.000 0.500 41 K N 2.184 122.631 120.400 0.077 0.000 2.127 41 K HA -0.264 4.057 4.320 0.001 0.000 0.208 41 K C 2.285 178.977 176.600 0.153 0.000 1.047 41 K CA 1.507 57.873 56.287 0.132 0.000 0.927 41 K CB -0.364 32.186 32.500 0.084 0.000 0.716 41 K HN 0.719 nan 8.250 nan 0.000 0.450 42 A N 0.631 123.505 122.820 0.090 0.000 1.883 42 A HA -0.205 4.116 4.320 0.001 0.000 0.217 42 A C 2.369 179.987 177.584 0.057 0.000 1.186 42 A CA 2.575 54.650 52.037 0.062 0.000 0.624 42 A CB -1.274 17.750 19.000 0.040 0.000 0.822 42 A HN 0.546 nan 8.150 nan 0.000 0.444 43 T N -2.867 111.730 114.554 0.072 0.000 3.088 43 T HA 0.240 4.591 4.350 0.001 0.000 0.259 43 T C 1.494 176.245 174.700 0.084 0.000 1.122 43 T CA 1.173 63.307 62.100 0.057 0.000 1.095 43 T CB -0.310 68.589 68.868 0.052 0.000 0.930 43 T HN 0.367 nan 8.240 nan 0.000 0.508 44 F N 2.040 121.986 119.950 -0.007 0.000 2.262 44 F HA 0.250 4.778 4.527 0.001 0.000 0.292 44 F C 2.537 178.330 175.800 -0.011 0.000 1.081 44 F CA 1.467 59.462 58.000 -0.009 0.000 1.355 44 F CB -0.297 38.700 39.000 -0.007 0.000 1.069 44 F HN 0.192 nan 8.300 nan 0.000 0.506 45 E N 0.996 121.188 120.200 -0.013 0.000 2.150 45 E HA -0.009 4.342 4.350 0.001 0.000 0.193 45 E C 2.160 178.678 176.600 -0.136 0.000 0.985 45 E CA 1.179 57.522 56.400 -0.095 0.000 0.814 45 E CB -1.344 nan 29.700 nan 0.000 0.752 45 E HN 0.582 nan 8.360 nan 0.000 0.466 46 A N -0.331 122.436 122.820 -0.088 0.000 1.873 46 A HA 0.140 4.460 4.320 0.001 0.000 0.215 46 A C 2.620 180.129 177.584 -0.126 0.000 1.186 46 A CA 2.664 54.653 52.037 -0.080 0.000 0.616 46 A CB -1.175 17.801 19.000 -0.041 0.000 0.823 46 A HN 1.157 nan 8.150 nan 0.000 0.442 47 Y N 0.287 120.486 120.300 -0.169 0.000 2.163 47 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 47 Y C 2.439 178.187 175.900 -0.253 0.000 1.136 47 Y CA 2.353 60.340 58.100 -0.187 0.000 1.147 47 Y CB -0.946 37.407 38.460 -0.178 0.000 0.987 47 Y HN 0.570 nan 8.280 nan 0.000 0.509 48 K N 0.930 121.093 120.400 -0.396 0.000 2.155 48 K HA -0.005 4.316 4.320 0.001 0.000 0.203 48 K C 2.095 178.539 176.600 -0.260 0.000 1.052 48 K CA 1.638 57.697 56.287 -0.380 0.000 0.948 48 K CB -0.380 31.775 32.500 -0.574 0.000 0.728 48 K HN 0.387 nan 8.250 nan 0.000 0.448 49 K N 1.107 121.382 120.400 -0.208 0.000 2.057 49 K HA 0.073 4.394 4.320 0.001 0.000 0.207 49 K C 2.325 178.838 176.600 -0.146 0.000 1.049 49 K CA 1.459 57.664 56.287 -0.136 0.000 0.931 49 K CB -1.243 31.209 32.500 -0.081 0.000 0.714 49 K HN 0.454 nan 8.250 nan 0.000 0.440 50 A N 1.171 123.906 122.820 -0.142 0.000 1.865 50 A HA 0.169 4.489 4.320 0.001 0.000 0.217 50 A C 2.817 180.303 177.584 -0.164 0.000 1.191 50 A CA 2.529 54.489 52.037 -0.128 0.000 0.623 50 A CB -1.027 nan 19.000 nan 0.000 0.826 50 A HN 0.942 nan 8.150 nan 0.000 0.444 51 A N -0.413 122.292 122.820 -0.192 0.000 1.858 51 A HA -0.043 4.277 4.320 0.001 0.000 0.216 51 A C 2.206 179.601 177.584 -0.315 0.000 1.190 51 A CA 1.587 53.496 52.037 -0.213 0.000 0.617 51 A CB -0.692 18.190 19.000 -0.196 0.000 0.827 51 A HN 0.475 nan 8.150 nan 0.000 0.443 52 L N -0.604 120.373 121.223 -0.411 0.000 2.093 52 L HA -0.176 4.164 4.340 0.001 0.000 0.208 52 L C 2.084 178.405 176.870 -0.915 0.000 1.085 52 L CA 1.286 55.650 54.840 -0.793 0.000 0.755 52 L CB -0.703 40.913 42.059 -0.740 0.000 0.904 52 L HN 0.276 nan 8.230 nan 0.000 0.435 53 D N 0.349 120.491 120.400 -0.430 0.000 2.149 53 D HA -0.186 4.455 4.640 0.001 0.000 0.198 53 D C 2.191 178.366 176.300 -0.208 0.000 0.990 53 D CA 1.603 55.477 54.000 -0.210 0.000 0.839 53 D CB 0.011 40.757 40.800 -0.089 0.000 0.948 53 D HN 0.341 nan 8.370 nan 0.000 0.460 54 A N 0.433 123.116 122.820 -0.228 0.000 1.930 54 A HA -0.123 4.197 4.320 0.001 0.000 0.215 54 A C 2.093 179.558 177.584 -0.198 0.000 1.176 54 A CA 1.401 53.337 52.037 -0.168 0.000 0.632 54 A CB -0.433 18.486 19.000 -0.135 0.000 0.819 54 A HN 0.250 nan 8.150 nan 0.000 0.445 55 E N -1.062 118.960 120.200 -0.298 0.000 2.106 55 E HA -0.172 4.179 4.350 0.001 0.000 0.192 55 E C 1.501 177.988 176.600 -0.189 0.000 0.984 55 E CA 1.286 57.530 56.400 -0.259 0.000 0.806 55 E CB -0.186 29.318 29.700 -0.326 0.000 0.750 55 E HN 0.537 nan 8.360 nan 0.000 0.458 56 F N 0.790 120.544 119.950 -0.327 0.000 2.149 56 F HA 0.144 4.672 4.527 0.002 0.000 0.294 56 F C 2.494 177.752 175.800 -0.902 0.000 1.095 56 F CA 0.702 58.301 58.000 -0.668 0.000 1.276 56 F CB -1.363 37.211 39.000 -0.710 0.000 1.023 56 F HN 0.082 nan 8.300 nan 0.000 0.480 57 A N 0.360 122.990 122.820 -0.317 0.000 1.927 57 A HA -0.259 4.062 4.320 0.001 0.000 0.220 57 A C 2.392 179.932 177.584 -0.074 0.000 1.185 57 A CA 2.730 54.674 52.037 -0.154 0.000 0.639 57 A CB -1.250 17.725 19.000 -0.042 0.000 0.820 57 A HN 0.440 nan 8.150 nan 0.000 0.451 58 S N -1.013 114.634 115.700 -0.088 0.000 2.446 58 S HA -0.000 4.471 4.470 0.001 0.000 0.225 58 S C 1.804 176.399 174.600 -0.007 0.000 1.016 58 S CA 0.973 59.156 58.200 -0.028 0.000 0.943 58 S CB -0.458 62.720 63.200 -0.035 0.000 0.786 58 S HN 0.444 nan 8.310 nan 0.000 0.508 59 L N 0.958 122.143 121.223 -0.063 0.000 2.017 59 L HA 0.080 4.421 4.340 0.001 0.000 0.208 59 L C 2.033 179.002 176.870 0.166 0.000 1.073 59 L CA 1.850 56.695 54.840 0.008 0.000 0.745 59 L CB -1.004 41.026 42.059 -0.048 0.000 0.894 59 L HN 0.224 nan 8.230 nan 0.000 0.432 60 F N 0.296 120.278 119.950 0.052 0.000 2.171 60 F HA -0.187 4.340 4.527 0.000 0.000 0.300 60 F C 2.423 178.237 175.800 0.022 0.000 1.090 60 F CA 0.988 59.006 58.000 0.030 0.000 1.293 60 F CB -1.526 37.494 39.000 0.033 0.000 1.013 60 F HN 0.211 nan 8.300 nan 0.000 0.486 61 D N -0.079 120.446 120.400 0.208 0.000 2.106 61 D HA -0.160 4.481 4.640 0.001 0.000 0.191 61 D C 2.234 178.588 176.300 0.091 0.000 0.997 61 D CA 2.219 56.289 54.000 0.117 0.000 0.834 61 D CB -0.859 39.984 40.800 0.072 0.000 0.956 61 D HN 0.190 nan 8.370 nan 0.000 0.448 62 T N 0.688 115.292 114.554 0.084 0.000 2.803 62 T HA -0.078 4.272 4.350 0.001 0.000 0.269 62 T C 1.546 176.286 174.700 0.066 0.000 1.052 62 T CA 0.724 62.862 62.100 0.063 0.000 1.136 62 T CB 0.001 68.902 68.868 0.054 0.000 0.864 62 T HN 0.147 nan 8.240 nan 0.000 0.467 63 L N 0.557 121.837 121.223 0.094 0.000 3.218 63 L HA 0.339 4.680 4.340 0.001 0.000 0.279 63 L C 1.215 178.119 176.870 0.056 0.000 1.287 63 L CA -0.195 54.689 54.840 0.073 0.000 1.024 63 L CB 0.337 42.449 42.059 0.087 0.000 1.409 63 L HN 0.010 nan 8.230 nan 0.000 0.580 64 D N 0.240 120.675 120.400 0.057 0.000 2.117 64 D HA -0.212 4.428 4.640 0.001 0.000 0.197 64 D C 2.264 178.566 176.300 0.003 0.000 0.987 64 D CA 1.790 55.809 54.000 0.032 0.000 0.829 64 D CB 0.423 41.247 40.800 0.040 0.000 0.961 64 D HN 0.185 nan 8.370 nan 0.000 0.460 65 S N -1.465 114.241 115.700 0.009 0.000 2.351 65 S HA -0.170 4.301 4.470 0.001 0.000 0.220 65 S C 2.007 176.602 174.600 -0.008 0.000 1.035 65 S CA 2.163 60.363 58.200 0.000 0.000 1.031 65 S CB -0.719 62.484 63.200 0.005 0.000 0.928 65 S HN 0.343 nan 8.310 nan 0.000 0.433 66 T N 2.821 117.373 114.554 -0.005 0.000 2.746 66 T HA -0.046 4.305 4.350 0.001 0.000 0.267 66 T C 1.826 176.509 174.700 -0.028 0.000 1.039 66 T CA 1.200 63.294 62.100 -0.011 0.000 1.142 66 T CB -0.558 68.309 68.868 -0.002 0.000 0.866 66 T HN 0.415 nan 8.240 nan 0.000 0.444 67 N N 1.089 119.765 118.700 -0.040 0.000 2.094 67 N HA -0.100 4.641 4.740 0.001 0.000 0.191 67 N C 1.900 177.360 175.510 -0.082 0.000 1.023 67 N CA 1.217 54.216 53.050 -0.085 0.000 0.857 67 N CB -0.121 38.282 38.487 -0.140 0.000 1.013 67 N HN 0.434 nan 8.380 nan 0.000 0.426 68 K N 0.942 121.306 120.400 -0.060 0.000 2.103 68 K HA -0.081 4.239 4.320 0.001 0.000 0.204 68 K C 1.939 178.516 176.600 -0.039 0.000 1.052 68 K CA 0.626 56.883 56.287 -0.050 0.000 0.945 68 K CB 0.010 32.489 32.500 -0.037 0.000 0.722 68 K HN 0.264 nan 8.250 nan 0.000 0.443 69 E N 1.155 121.337 120.200 -0.031 0.000 2.031 69 E HA -0.174 4.176 4.350 0.001 0.000 0.193 69 E C 1.909 178.492 176.600 -0.029 0.000 0.994 69 E CA 0.877 57.262 56.400 -0.025 0.000 0.800 69 E CB 0.001 29.690 29.700 -0.018 0.000 0.752 69 E HN 0.194 nan 8.360 nan 0.000 0.447 70 L N 0.703 121.906 121.223 -0.034 0.000 2.263 70 L HA -0.200 4.140 4.340 0.001 0.000 0.216 70 L C 2.441 179.287 176.870 -0.040 0.000 1.111 70 L CA 0.479 55.298 54.840 -0.035 0.000 0.773 70 L CB -0.302 41.733 42.059 -0.041 0.000 0.906 70 L HN 0.148 nan 8.230 nan 0.000 0.439 71 V N -0.026 119.860 119.914 -0.046 0.000 2.392 71 V HA -0.281 3.840 4.120 0.001 0.000 0.249 71 V C 1.028 177.102 176.094 -0.033 0.000 1.059 71 V CA 1.977 64.250 62.300 -0.045 0.000 1.051 71 V CB -0.625 31.168 31.823 -0.049 0.000 0.658 71 V HN 0.578 nan 8.190 nan 0.000 0.455 72 N N -0.354 118.329 118.700 -0.028 0.000 2.380 72 N HA 0.193 4.934 4.740 0.001 0.000 0.255 72 N C 0.140 175.639 175.510 -0.019 0.000 1.158 72 N CA -0.161 52.876 53.050 -0.022 0.000 0.878 72 N CB 0.392 38.868 38.487 -0.019 0.000 1.138 72 N HN 0.240 nan 8.380 nan 0.000 0.509 73 R N 0.000 120.488 120.500 -0.021 0.000 2.786 73 R HA 0.000 4.341 4.340 0.001 0.000 0.208 73 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 73 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535